All the Ways to Have Substituted Nanothreads

Bo Chen, Tao Wang, Vincent H. Crespi, Xiang Li, John Badding, Roald Hoffmann

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)5E and (CH)5CR type, where E is a heteroatom and R is a substituent. Four nanothreads - so-called tube (3,0), polytwistane, the zipper polymer, and polymer I, are treated in detail. The methodology, combining symmetry arguments and computer-based enumeration, is generally applicable to isomerism problems in polymers.

Original languageEnglish (US)
Pages (from-to)1131-1140
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number2
StatePublished - Feb 13 2018

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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